ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C21H20N2O6 — CID 2877197

IUPACethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C21H20N2O6/c1-2-27-21(26)14-4-6-15(7-5-14)23-19(24)10-16(20(23)25)22-11-13-3-8-17-18(9-13)29-12-28-17/h3-9,16,22H,2,10-12H2,1H3
InChIKeyQXCQDCGMYNSIKC-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.01
Rot. Bonds6

About ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2877197) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2877197
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C21H20N2O6/c1-2-27-21(26)14-4-6-15(7-5-14)23-19(24)10-16(20(23)25)22-11-13-3-8-17-18(9-13)29-12-28-17/h3-9,16,22H,2,10-12H2,1H3
InChIKeyQXCQDCGMYNSIKC-UHFFFAOYSA-N
XLogP2.01
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937089
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
CID 2273409
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1365605
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2858303
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23831012
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
CID 1118659
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970725
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2877197) is ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QXCQDCGMYNSIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-2-27-21(26)14-4-6-15(7-5-14)23-19(24)10-16(20(23)25)22-11-13-3-8-17-18(9-13)29-12-28-17/h3-9,16,22H,2,10-12H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2877197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).